CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197195 (2540051)

Formula C₂₁H₁₃F₃N₄O₃S

MW 458.42

InChIKey UUJDGSYGIRPJKA-KFFIMNMHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 5.5345

PSA 131.59

MR 114.453

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.78914

PM7_Total_Energy_ev -5958.23052

PM7_Electronic_Energy_ev -41197.49935

PM7_Dipole_Debye 6.34708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.057

PM7_LUMO_Energy_ev -1.398

PM7_COSMO_Area_square_ang 429.91

PM7_COSMO_Volue_cubic_ang 470.55

PM7_Electron_Affinity_ev 1.398

PM7_Ionization_Energy_ev 9.057

PM7_Energy_Gap_ev 7.659

PM7_Global_Hardness_ev 3.8295

PM7_Global_Softness_ev 0.2611306959133046

PM7_Chemical_Potential_ev -5.2275

PM7_Electronigativity_ev 5.2275

PM7_Back_Donation_Energy_ev -0.957375

PM7_Electrophilicity_ev 3.567927438307873

OPENEYE_Name 4-[(6-hydroxy-1,3-benzothiazol-2-yl)carbamoylamino]-~{N}-(2,4,6-trifluorophenyl)benzamide

SMILES c1cc(ccc1C(=O)Nc2c(cc(cc2F)F)F)NC(=O)Nc3nc4ccc(cc4s3)O

Canonical_SMILES O=C(Nc1nc2c(s1)cc(cc2)O)Nc1ccc(cc1)C(=O)Nc1c(F)cc(cc1F)F

InChI 1/C21H13F3N4O3S/c22-11-7-14(23)18(15(24)8-11)27-19(30)10-1-3-12(4-2-10)25-20(31)28-21-26-16-6-5-13(29)9-17(16)32-21/h1-9,29H,(H,27,30)(H2,25,26,28,31)/f/h25,27-28H

InChI_3D 1S/C21H13F3N4O3S/c22-11-7-14(23)18(15(24)8-11)27-19(30)10-1-3-12(4-2-10)25-20(31)28-21-26-16-6-5-13(29)9-17(16)32-21/h1-9,29H,(H,27,30)(H2,25,26,28,31)

AuxInfo 1/1/N:1,2,4,5,6,3,8,9,7,10,15,12,14,16,17,11,18,13,20,21,19,29,30,31,24,22,23,25,28,26,27,32/E:(1,2)(3,4)(7,8)(14,15)(23,24)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFSHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s1d2;s3;s4d5;;s6d7;d8s9;s8d13;d9s13;s7d11;;s10;;s11d19;s13s20;s12s21;s19s21;d20;d21;s14;s15;s16;s17;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s24;s25;s28;/rC:7.7934,3.1111,0;6.2908,3.9785,0;.868,-.4978,0;7.2908,2.2405,0;5.7882,3.1079,0;;.868,1.5138,0;7.7853,8.3089,0;9.2906,7.4458,0;7.2908,3.9756,0;1.736,-.0012,0;6.2857,2.2345,0;7.7906,6.5737,0;0,1.0058,0;8.7854,8.3148,0;7.2854,7.4428,0;8.7958,6.5708,0;1.736,1.0058,0;3.2858,.5023,0;7.7907,4.8417,0;4.7857,1.3684,0;2.6938,-.3125,0;7.2907,5.7077,0;5.7857,1.3685,0;4.2858,.5024,0;8.7907,4.8418,0;4.2857,2.2344,0;-.8675,1.5032,0;9.2815,9.183,0;6.2854,7.4412,0;9.2984,5.7063,0;2.6938,1.3169,0;8.2934,3.1118,0;6.0414,4.4118,0;.8677,-.9978,0;7.5421,1.8083,0;5.2882,3.1094,0;-.4327,-.2506,0;.868,2.0138,0;7.534,8.7411,0;9.7906,7.4487,0;6.7907,5.7077,0;6.0358,.9355,0;4.5358,.0694,0;-1.2998,1.252,0;

Duplicates CHEMBL5197195

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197195.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197195.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197195.sdf

Formula	C₂₁H₁₃F₃N₄O₃S
MW	458.42
InChIKey	UUJDGSYGIRPJKA-KFFIMNMHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	5.5345
PSA	131.59
MR	114.453
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.78914
PM7_Total_Energy_ev	-5958.23052
PM7_Electronic_Energy_ev	-41197.49935
PM7_Dipole_Debye	6.34708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.057
PM7_LUMO_Energy_ev	-1.398
PM7_COSMO_Area_square_ang	429.91
PM7_COSMO_Volue_cubic_ang	470.55
PM7_Electron_Affinity_ev	1.398
PM7_Ionization_Energy_ev	9.057
PM7_Energy_Gap_ev	7.659
PM7_Global_Hardness_ev	3.8295
PM7_Global_Softness_ev	0.2611306959133046
PM7_Chemical_Potential_ev	-5.2275
PM7_Electronigativity_ev	5.2275
PM7_Back_Donation_Energy_ev	-0.957375
PM7_Electrophilicity_ev	3.567927438307873
OPENEYE_Name	4-[(6-hydroxy-1,3-benzothiazol-2-yl)carbamoylamino]-~{N}-(2,4,6-trifluorophenyl)benzamide
SMILES	c1cc(ccc1C(=O)Nc2c(cc(cc2F)F)F)NC(=O)Nc3nc4ccc(cc4s3)O
Canonical_SMILES	O=C(Nc1nc2c(s1)cc(cc2)O)Nc1ccc(cc1)C(=O)Nc1c(F)cc(cc1F)F
InChI	1/C21H13F3N4O3S/c22-11-7-14(23)18(15(24)8-11)27-19(30)10-1-3-12(4-2-10)25-20(31)28-21-26-16-6-5-13(29)9-17(16)32-21/h1-9,29H,(H,27,30)(H2,25,26,28,31)/f/h25,27-28H
InChI_3D	1S/C21H13F3N4O3S/c22-11-7-14(23)18(15(24)8-11)27-19(30)10-1-3-12(4-2-10)25-20(31)28-21-26-16-6-5-13(29)9-17(16)32-21/h1-9,29H,(H,27,30)(H2,25,26,28,31)
AuxInfo	1/1/N:1,2,4,5,6,3,8,9,7,10,15,12,14,16,17,11,18,13,20,21,19,29,30,31,24,22,23,25,28,26,27,32/E:(1,2)(3,4)(7,8)(14,15)(23,24)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFSHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s1d2;s3;s4d5;;s6d7;d8s9;s8d13;d9s13;s7d11;;s10;;s11d19;s13s20;s12s21;s19s21;d20;d21;s14;s15;s16;s17;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s24;s25;s28;/rC:7.7934,3.1111,0;6.2908,3.9785,0;.868,-.4978,0;7.2908,2.2405,0;5.7882,3.1079,0;;.868,1.5138,0;7.7853,8.3089,0;9.2906,7.4458,0;7.2908,3.9756,0;1.736,-.0012,0;6.2857,2.2345,0;7.7906,6.5737,0;0,1.0058,0;8.7854,8.3148,0;7.2854,7.4428,0;8.7958,6.5708,0;1.736,1.0058,0;3.2858,.5023,0;7.7907,4.8417,0;4.7857,1.3684,0;2.6938,-.3125,0;7.2907,5.7077,0;5.7857,1.3685,0;4.2858,.5024,0;8.7907,4.8418,0;4.2857,2.2344,0;-.8675,1.5032,0;9.2815,9.183,0;6.2854,7.4412,0;9.2984,5.7063,0;2.6938,1.3169,0;8.2934,3.1118,0;6.0414,4.4118,0;.8677,-.9978,0;7.5421,1.8083,0;5.2882,3.1094,0;-.4327,-.2506,0;.868,2.0138,0;7.534,8.7411,0;9.7906,7.4487,0;6.7907,5.7077,0;6.0358,.9355,0;4.5358,.0694,0;-1.2998,1.252,0;
Duplicates	CHEMBL5197195
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197195.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197195.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197195.sdf